N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide

C139H134F23N51O16S6 — CID 160540684

IUPACN-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(F)(F)c1ccnc(CNC(=O)c2cn(C[C@@H](F)CCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)c1.CNC(=O)c1cn(C[C@H](F)CCc2nnc(C(=O)NCc3cc(C(C)(F)F)ccn3)s2)nn1.COc1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1.COc1ncccc1CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)s2)nn1.O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3ccccn3)s2)nn1.O=C(NCc1ccccn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C25H23F5N8O4S.C25H24F4N8O4S.C24H24F3N9O2S.2C23H21F4N9O2S.C19H21F3N8O2S/c1-41-23-14(3-2-8-31-23)11-32-22(40)19-13-38(37-34-19)12-16(26)4-7-21-35-36-24(43-21)33-20(39)10-15-9-17(5-6-18(15)27)42-25(28,29)30;1-40-19-8-16(10-30-12-19)11-31-23(39)20-14-37(36-33-20)13-17(26)5-6-22-34-35-24(42-22)32-21(38)9-15-3-2-4-18(7-15)41-25(27,28)29;1-24(26,27)15-7-9-29-18(10-15)12-30-22(38)19-14-36(35-32-19)13-16(25)5-6-21-33-34-23(39-21)31-20(37)11-17-4-2-3-8-28-17;24-15(4-5-19-33-34-22(39-19)21(38)31-10-16-3-1-2-7-28-16)12-36-13-18(32-35-36)20(37)30-11-17-9-14(6-8-29-17)23(25,26)27;24-15(12-36-13-18(32-35-36)20(37)30-10-16-3-1-2-7-28-16)4-5-19-33-34-22(39-19)21(38)31-11-17-9-14(6-8-29-17)23(25,26)27;1-19(21,22)11-5-6-24-13(7-11)8-25-17(32)18-28-27-15(33-18)4-3-12(20)9-30-10-14(26-29-30)16(31)23-2/h2-3,5-6,8-9,13,16H,4,7,10-12H2,1H3,(H,32,40)(H,33,36,39);2-4,7-8,10,12,14,17H,5-6,9,11,13H2,1H3,(H,31,39)(H,32,35,38);2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,30,38)(H,31,34,37);2*1-3,6-9,13,15H,4-5,10-12H2,(H,30,37)(H,31,38);5-7,10,12H,3-4,8-9H2,1-2H3,(H,23,31)(H,25,32)/t;;16-;;;12-/m..0..1/s1
InChIKeyQWSYXDGROHYOGI-GTPKUBJJSA-N
MW3404.30 g/mol
LogP17.72
Rot. Bonds70

About N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide

N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 160540684) has the molecular formula C139H134F23N51O16S6 and a molecular weight of 3404.30 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID160540684
Molecular FormulaC139H134F23N51O16S6
Molecular Weight3404.30 g/mol
Exact Mass3401.92
IUPAC NameN-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(F)(F)c1ccnc(CNC(=O)c2cn(C[C@@H](F)CCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)c1.CNC(=O)c1cn(C[C@H](F)CCc2nnc(C(=O)NCc3cc(C(C)(F)F)ccn3)s2)nn1.COc1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1.COc1ncccc1CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)s2)nn1.O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3ccccn3)s2)nn1.O=C(NCc1ccccn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C25H23F5N8O4S.C25H24F4N8O4S.C24H24F3N9O2S.2C23H21F4N9O2S.C19H21F3N8O2S/c1-41-23-14(3-2-8-31-23)11-32-22(40)19-13-38(37-34-19)12-16(26)4-7-21-35-36-24(43-21)33-20(39)10-15-9-17(5-6-18(15)27)42-25(28,29)30;1-40-19-8-16(10-30-12-19)11-31-23(39)20-14-37(36-33-20)13-17(26)5-6-22-34-35-24(42-22)32-21(38)9-15-3-2-4-18(7-15)41-25(27,28)29;1-24(26,27)15-7-9-29-18(10-15)12-30-22(38)19-14-36(35-32-19)13-16(25)5-6-21-33-34-23(39-21)31-20(37)11-17-4-2-3-8-28-17;24-15(4-5-19-33-34-22(39-19)21(38)31-10-16-3-1-2-7-28-16)12-36-13-18(32-35-36)20(37)30-11-17-9-14(6-8-29-17)23(25,26)27;24-15(12-36-13-18(32-35-36)20(37)30-10-16-3-1-2-7-28-16)4-5-19-33-34-22(39-19)21(38)31-11-17-9-14(6-8-29-17)23(25,26)27;1-19(21,22)11-5-6-24-13(7-11)8-25-17(32)18-28-27-15(33-18)4-3-12(20)9-30-10-14(26-29-30)16(31)23-2/h2-3,5-6,8-9,13,16H,4,7,10-12H2,1H3,(H,32,40)(H,33,36,39);2-4,7-8,10,12,14,17H,5-6,9,11,13H2,1H3,(H,31,39)(H,32,35,38);2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,30,38)(H,31,34,37);2*1-3,6-9,13,15H,4-5,10-12H2,(H,30,37)(H,31,38);5-7,10,12H,3-4,8-9H2,1-2H3,(H,23,31)(H,25,32)/t;;16-;;;12-/m..0..1/s1
InChIKeyQWSYXDGROHYOGI-GTPKUBJJSA-N
XLogP17.72
TPSA841.07 Ų
H-Bond Donors12
H-Bond Acceptors61
Rotatable Bonds70
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003404.30
LogP ≤ 517.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1061

Analyze N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

US10344025, Example 204
CID 118640347
US10344025, Example 223
CID 118640353
US10344025, Example 218
CID 118640591
US10344025, Example 537
CID 118640652
US10344025, Example 559
CID 118640656
US10344025, Example 206
CID 118646436
US10344025, Example 205
CID 118646508
US10344025, Example 219
CID 118646516
US10344025, Example 516
CID 118646545
US10344025, Example 222
CID 118646619
N-[[5-(1,1-difluoroethyl)pyridin-2-yl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
CID 118640143
1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methylpyridin-2-yl)methyl]triazole-4-carboxamide
CID 118640345

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide (CID 160540684) is N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide is CC(F)(F)c1ccnc(CNC(=O)c2cn(C[C@@H](F)CCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)c1.CNC(=O)c1cn(C[C@H](F)CCc2nnc(C(=O)NCc3cc(C(C)(F)F)ccn3)s2)nn1.COc1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1.COc1ncccc1CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)s2)nn1.O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3ccccn3)s2)nn1.O=C(NCc1ccccn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1.
What is the InChIKey of N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QWSYXDGROHYOGI-GTPKUBJJSA-N. The full InChI is InChI=1S/C25H23F5N8O4S.C25H24F4N8O4S.C24H24F3N9O2S.2C23H21F4N9O2S.C19H21F3N8O2S/c1-41-23-14(3-2-8-31-23)11-32-22(40)19-13-38(37-34-19)12-16(26)4-7-21-35-36-24(43-21)33-20(39)10-15-9-17(5-6-18(15)27)42-25(28,29)30;1-40-19-8-16(10-30-12-19)11-31-23(39)20-14-37(36-33-20)13-17(26)5-6-22-34-35-24(42-22)32-21(38)9-15-3-2-4-18(7-15)41-25(27,28)29;1-24(26,27)15-7-9-29-18(10-15)12-30-22(38)19-14-36(35-32-19)13-16(25)5-6-21-33-34-23(39-21)31-20(37)11-17-4-2-3-8-28-17;24-15(4-5-19-33-34-22(39-19)21(38)31-10-16-3-1-2-7-28-16)12-36-13-18(32-35-36)20(37)30-11-17-9-14(6-8-29-17)23(25,26)27;24-15(12-36-13-18(32-35-36)20(37)30-10-16-3-1-2-7-28-16)4-5-19-33-34-22(39-19)21(38)31-11-17-9-14(6-8-29-17)23(25,26)27;1-19(21,22)11-5-6-24-13(7-11)8-25-17(32)18-28-27-15(33-18)4-3-12(20)9-30-10-14(26-29-30)16(31)23-2/h2-3,5-6,8-9,13,16H,4,7,10-12H2,1H3,(H,32,40)(H,33,36,39);2-4,7-8,10,12,14,17H,5-6,9,11,13H2,1H3,(H,31,39)(H,32,35,38);2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,30,38)(H,31,34,37);2*1-3,6-9,13,15H,4-5,10-12H2,(H,30,37)(H,31,38);5-7,10,12H,3-4,8-9H2,1-2H3,(H,23,31)(H,25,32)/t;;16-;;;12-/m..0..1/s1.
What are the key properties of N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide?
N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 3404.30 g/mol, XLogP of 17.72, 70 rotatable bonds, 12 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[(3R)-3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide;1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide;1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide;5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 160540684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).